5-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 501877
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cnc(C#N)cc2)CC1)Cc1ccncc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H20N6O/c22-13-19-2-1-18(14-25-19)21(28)26-10-5-17(6-11-26)20-24-9-12-27(20)15-16-3-7-23-8-4-16/h1-4,7-9,12,14,17H,5-6,10-11,15H2
• InChIKey: ASWCMUNXQQJBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine-2-carbonitrile
• IUPAC传统名: 5-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine-2-carbonitrile
• 别名: 5-({4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37060696
• LogD (pH = 7.4): 1.2669988
• Log P: 1.3002859
• 摩尔折射率: 104.6666 cm^3
• 极化性: 39.447968 Å^3
• 极化表面积: 87.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -1.93
• 极化表面积: 87.7 Å^2
• 可自由旋转的化学键: 4